2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine

C55H37N3S2 — CID 174247864

IUPAC2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc4sc5ccccc5c4cc3N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1
InChIInChI=1S/C55H37N3S2/c1-4-15-38(16-5-1)40-27-31-45(32-28-40)58(46-22-14-19-42(35-46)39-17-6-2-7-18-39)51-37-54-48(47-23-10-12-25-52(47)59-54)36-50(51)57(43-20-8-3-9-21-43)44-33-29-41(30-34-44)55-56-49-24-11-13-26-53(49)60-55/h1-37H
InChIKeyLJYSMYQAXZOSSQ-UHFFFAOYSA-N
MW804.06 g/mol
LogP16.60
Rot. Bonds9

About 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine

2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine (PubChem CID 174247864) has the molecular formula C55H37N3S2 and a molecular weight of 804.06 g/mol. Its IUPAC name is 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine.

Molecular Properties

Compound Name2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
PubChem CID174247864
Molecular FormulaC55H37N3S2
Molecular Weight804.06 g/mol
Exact Mass803.24
IUPAC Name2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc4sc5ccccc5c4cc3N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1
InChIInChI=1S/C55H37N3S2/c1-4-15-38(16-5-1)40-27-31-45(32-28-40)58(46-22-14-19-42(35-46)39-17-6-2-7-18-39)51-37-54-48(47-23-10-12-25-52(47)59-54)36-50(51)57(43-20-8-3-9-21-43)44-33-29-41(30-34-44)55-56-49-24-11-13-26-53(49)60-55/h1-37H
InChIKeyLJYSMYQAXZOSSQ-UHFFFAOYSA-N
XLogP16.60
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.06
LogP ≤ 516.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(2-phenyl-1,3-benzothiazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 163963879
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N,4-diphenylaniline;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 158722839
N-[4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59707513
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N-[4-[4-(N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-phenylanilino)phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 59707544
3-N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-N,6-N,6-N,8-tetraphenyldibenzothiophene-3,6-diamine
CID 164805612
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-[4-[4-(1,3-benzothiazol-2-yl)-N-(3-phenylphenyl)anilino]phenyl]-9,9-dimethyl-N-(3-phenylphenyl)fluoren-2-amine
CID 155473393
7-N-dibenzothiophen-3-yl-2-N,2-N-diphenyl-7-N-[4-[3-(N-phenylanilino)phenyl]phenyl]dibenzothiophene-2,7-diamine
CID 131979873
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-3-phenyl-N-(4-phenylphenyl)aniline
CID 121261333
N-(3-dibenzothiophen-3-ylphenyl)-2-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 168766637
4-[4-[4-(1,3-benzothiazol-2-yl)-N-[4-(1,3-benzothiazol-2-yl)phenyl]anilino]phenyl]-N,N-bis[4-(1,3-benzothiazol-2-yl)phenyl]aniline
CID 59707533
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine?
The IUPAC name of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine (CID 174247864) is 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine.
What is the SMILES notation for 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine?
The canonical SMILES for 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3cc4sc5ccccc5c4cc3N(c3ccccc3)c3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1.
What is the InChIKey of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine?
The InChIKey is LJYSMYQAXZOSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3S2/c1-4-15-38(16-5-1)40-27-31-45(32-28-40)58(46-22-14-19-42(35-46)39-17-6-2-7-18-39)51-37-54-48(47-23-10-12-25-52(47)59-54)36-50(51)57(43-20-8-3-9-21-43)44-33-29-41(30-34-44)55-56-49-24-11-13-26-53(49)60-55/h1-37H.
What are the key properties of 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine?
2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine has a molecular weight of 804.06 g/mol, XLogP of 16.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-N-phenyl-3-N-(3-phenylphenyl)-3-N-(4-phenylphenyl)dibenzothiophene-2,3-diamine is sourced from PubChem (CID 174247864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).